ethyl 3-ethoxy-3-nonadecan-2-yliminopropanoate

C26H51NO3 — CID 54327718

IUPACethyl 3-ethoxy-3-nonadecan-2-yliminopropanoate
SMILESCCCCCCCCCCCCCCCCCC(C)/N=C(/CC(=O)OCC)OCC
InChIInChI=1S/C26H51NO3/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24(4)27-25(29-6-2)23-26(28)30-7-3/h24H,5-23H2,1-4H3/b27-25-
InChIKeySWDLFTYWZWPLBT-RFBIWTDZSA-N
MW425.70 g/mol
LogP8.02
Rot. Bonds21

About ethyl 3-ethoxy-3-nonadecan-2-yliminopropanoate

ethyl 3-ethoxy-3-nonadecan-2-yliminopropanoate (PubChem CID 54327718) has the molecular formula C26H51NO3 and a molecular weight of 425.70 g/mol. Its IUPAC name is ethyl 3-ethoxy-3-nonadecan-2-yliminopropanoate.

Molecular Properties

Compound Nameethyl 3-ethoxy-3-nonadecan-2-yliminopropanoate
PubChem CID54327718
Molecular FormulaC26H51NO3
Molecular Weight425.70 g/mol
Exact Mass425.39
IUPAC Nameethyl 3-ethoxy-3-nonadecan-2-yliminopropanoate
SMILESCCCCCCCCCCCCCCCCCC(C)/N=C(/CC(=O)OCC)OCC
InChIInChI=1S/C26H51NO3/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24(4)27-25(29-6-2)23-26(28)30-7-3/h24H,5-23H2,1-4H3/b27-25-
InChIKeySWDLFTYWZWPLBT-RFBIWTDZSA-N
XLogP8.02
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.70
LogP ≤ 58.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

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CID 131636821
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diethyl 2-octylbutanedioate
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tris(4-O-ethyl 1-O-methyl butanedioate);methane;bis(2-methyldodecane);tetrakis(2-methyltridecane);bis(2-methylundecane)
CID 160546445
ethyl 6-pentylpentadecanoate
CID 86165388
ethyl (4S)-4-methylnonanoate
CID 92950939
ethyl 3-sulfanyldecanoate
CID 54128261
ethyl 2-hydroxyheptanoate
CID 12743783
ethyl 3-ethoxy-3-hydroxyiminopropanoate
CID 88785854
ethyl 2-hexyloctanoate
CID 18373010

Frequently Asked Questions

What is the IUPAC name of ethyl 3-ethoxy-3-nonadecan-2-yliminopropanoate?
The IUPAC name of ethyl 3-ethoxy-3-nonadecan-2-yliminopropanoate (CID 54327718) is ethyl 3-ethoxy-3-nonadecan-2-yliminopropanoate.
What is the SMILES notation for ethyl 3-ethoxy-3-nonadecan-2-yliminopropanoate?
The canonical SMILES for ethyl 3-ethoxy-3-nonadecan-2-yliminopropanoate is CCCCCCCCCCCCCCCCCC(C)/N=C(/CC(=O)OCC)OCC.
What is the InChIKey of ethyl 3-ethoxy-3-nonadecan-2-yliminopropanoate?
The InChIKey is SWDLFTYWZWPLBT-RFBIWTDZSA-N. The full InChI is InChI=1S/C26H51NO3/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24(4)27-25(29-6-2)23-26(28)30-7-3/h24H,5-23H2,1-4H3/b27-25-.
What are the key properties of ethyl 3-ethoxy-3-nonadecan-2-yliminopropanoate?
ethyl 3-ethoxy-3-nonadecan-2-yliminopropanoate has a molecular weight of 425.70 g/mol, XLogP of 8.02, 21 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-ethoxy-3-nonadecan-2-yliminopropanoate is sourced from PubChem (CID 54327718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).